MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02900447

Type: Neutral
Formula: C₃₀H₄₆O₂S

SMILES:

S(Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)Cc1cc(C(C)(C)C)c(O)c(c1)C
(C)(C)C

InChI:

InChI=1/C30H46O2S/c1-27(2,3)21-13-19(14-22(25(21)31)28(4,5)6)17-33-18-20-15-23(29(7,8)9)26(32)24(16-20)30(10,11)12/h13-16,31-32H,17-18H2,1-12H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.236 kcal/mol

Physical Properties
Molecular Weight: 470.762 g/mol	logS: -10.2188	SlogP: 9.254	Reactive groups: 0

Topological Properties
Globularity: 0.0697051	Sterimol/B1: 2.42939	Sterimol/B2: 3.88179	Sterimol/B3: 4.02375
Sterimol/B4: 9.76739	Sterimol/L: 17.1716

Surface and Volume Properties
Accessible surface: 830.002	Positive charged surface: 568.768	Negative charged surface: 261.234	Volume: 512.375
Hydrophobic surface: 572.033	Hydrophilic surface: 257.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.